GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt C-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499280
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -388.822127217 Eh
Zero-point correction 0.207624 Eh
Thermal correction to Energy 0.218018 Eh
Thermal correction to Enthalpy 0.218962 Eh
Thermal correction to Gibbs Free Energy 0.170806 Eh
Sum of electronic and zero-point Energies -388.614503 Eh
Sum of electronic and thermal Energies -388.604109 Eh
Sum of electronic and thermal Enthalpies -388.603165 Eh
Sum of electronic and thermal Free Energies -388.651321 Eh

Spin

S^2

S**2 before annihilation = 0.6574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8218 -1.0670 0.2160 1.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6304 -61.6684 -62.5665 0.0483 0.4818 0.3985

JOB |

Energies

Energy Value Units
SCF Done: -388.822127217 Eh
Zero-point correction 0.207624 Eh
Thermal correction to Energy 0.218018 Eh
Thermal correction to Enthalpy 0.218962 Eh
Thermal correction to Gibbs Free Energy 0.170806 Eh
Sum of electronic and zero-point Energies -388.614503 Eh
Sum of electronic and thermal Energies -388.604109 Eh
Sum of electronic and thermal Enthalpies -388.603165 Eh
Sum of electronic and thermal Free Energies -388.651321 Eh

Spin

S^2

S**2 before annihilation = 0.6574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8218 -1.0670 0.2160 1.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6304 -61.6684 -62.5665 0.0483 0.4818 0.3985

Report data Creative Commons License
This HTML file Creative Commons License